2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 526205
• 分子式: C21H20F3N3O3S
• 平均质量: 451.4620096
• 单一同位素质量: 451.11774718
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nccs1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1nccs1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O3S/c1-26(12-16-25-7-8-31-16)17(28)10-20(11-18(29)27(19(20)30)15-5-6-15)13-3-2-4-14(9-13)21(22,23)24/h2-4,7-9,15H,5-6,10-12H2,1H3
• InChIKey: ZCIGGKCPLFEEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577637
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0273972
• LogD (pH = 7.4): 2.0275884
• Log P: 2.0275908
• 摩尔折射率: 106.5635 cm^3
• 极化性: 40.23651 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -5.07
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6